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  1. 28 Apr, 2016 2 commits
    • Gregor Michalicek's avatar
      Added output of XML Schema for the input file · ec56a4d4
      Gregor Michalicek authored 
      With this commit the file FleurInputSchema.xsd is created whenever
a new inp.xml file is generated. Note that the recipe for changing
the Schema file is found as a comment in io/xml/dropInputSchema.c.
      ec56a4d4
    • Gregor Michalicek's avatar
      Initial commit of xml input file generator. · 12c8019f
      Gregor Michalicek authored 
      Besides the conventional input, the new inpgen now also generates an
inp.xml file containing all required data to start a calculation. The
commit also includes additional command line parameters for inpgen:

   "-explicit": This writes k-points, symmetry operations, and the Bravais
                matrix explicitly into the inp.xml file.
   "-noXML":    This switches of the generation of the inp.xml file.
      12c8019f
  3. 27 Apr, 2016 1 commit
    • Gregor Michalicek's avatar
      Rewrote chkmt.f90. · 2712fa64
      Gregor Michalicek authored 
      This commit introduces the new chkmt.f90. Besides some exceptions this
new routine should yield the same results as the old one. With a runtime
scaling of O(N_atoms) it overcomes the bad O(N_atoms^4) scaling of the
old pendant.
      2712fa64
  5. 26 Apr, 2016 3 commits